N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide

About N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide

N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide (PubChem CID 90655865) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide.

Molecular Properties

Compound Name	N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
PubChem CID	90655865
Molecular Formula	C27H38N4O4S
Molecular Weight	514.69 g/mol
Exact Mass	514.26
IUPAC Name	N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide
SMILES	CN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChI	InChI=1S/C27H38N4O4S/c1-30(2)16-6-17-31(24(33)13-20-35-19-12-21-7-4-3-5-8-21)18-15-28-14-11-22-9-10-23(32)25-26(22)36-27(34)29-25/h3-5,7-10,28,32H,6,11-20H2,1-2H3,(H,29,34)
InChIKey	BQODWCURNDHCBT-UHFFFAOYSA-N
XLogP	2.86
TPSA	97.90 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide (CID 90655865) is N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide is CN(C)CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?

The InChIKey is BQODWCURNDHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-30(2)16-6-17-31(24(33)13-20-35-19-12-21-7-4-3-5-8-21)18-15-28-14-11-22-9-10-23(32)25-26(22)36-27(34)29-25/h3-5,7-10,28,32H,6,11-20H2,1-2H3,(H,29,34).

What are the key properties of N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide?

N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide has a molecular weight of 514.69 g/mol, XLogP of 2.86, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide is sourced from PubChem (CID 90655865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).